EcoDrugPlus


Synonyms	Ppi-2458
Status
Molecule Category	Free-form
UNII	NA0Y2SRR29
EPA CompTox	DTXSID50962902

Synonyms

Ppi-2458

Status

Molecule Category

Free-form

UNII

NA0Y2SRR29

EPA CompTox

DTXSID50962902


InChI Key	QBDVVYNLLXGUGN-XGTBZJOHSA-N
Smiles	CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChI	InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

InChI Key

QBDVVYNLLXGUGN-XGTBZJOHSA-N

Smiles

CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

InChI

InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

Property Name	Value
Molecular Formula	C22H36N2O6
Molecular Weight	424.54
AlogP	2.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	115.71
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H36N2O6

Molecular Weight

424.54

AlogP

2.3

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

115.71

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

30.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily	0.095	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily

0.095

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	0.095	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.095

Resources	Reference
CAS NUMBER	431077-35-9
ChEMBL	CHEMBL3527358
DrugBank	DB05864
FDA SRS	NA0Y2SRR29
PubChem	6918653
SureChEMBL	SCHEMBL3262014

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

PPI-2458

Structure

Physicochemical Descriptors

Pharmacology

Cross References